[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone

C₁₄H₁₇N₅O₂S — CID 131643982

About [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone

[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 131643982) has the molecular formula C₁₄H₁₇N₅O₂S and a molecular weight of 319.39 g/mol. Its IUPAC name is [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 131643982
• Molecular Formula: C₁₄H₁₇N₅O₂S
• Molecular Weight: 319.39 g/mol
• Exact Mass: 319.11
• IUPAC Name: [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: C=CCOCC1c2nnn(C)c2CCN1C(=O)c1cscn1
• InChI: InChI=1S/C14H17N5O2S/c1-3-6-21-7-12-13-11(18(2)17-16-13)4-5-19(12)14(20)10-8-22-9-15-10/h3,8-9,12H,1,4-7H2,2H3
• InChIKey: KTUQUIWCFSJMLE-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.39
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone (CID 131643982) is [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone is C=CCOCC1c2nnn(C)c2CCN1C(=O)c1cscn1.

What is the InChIKey of [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is KTUQUIWCFSJMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-3-6-21-7-12-13-11(18(2)17-16-13)4-5-19(12)14(20)10-8-22-9-15-10/h3,8-9,12H,1,4-7H2,2H3.

What are the key properties of [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone?

[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 319.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 131643982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131643982 — identifiers, structure, computed properties (public domain)

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